5,6-dimethyl-3-(quinolin-5-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 650158
• 分子式: C16H14N2O
• 平均质量: 250.29516
• 单一同位素质量: 250.11061308
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)c1c2c(nccc2)ccc1
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)c1cccc2c1cccn2
• InChI: InChI=1S/C16H14N2O/c1-10-9-14(16(19)18-11(10)2)12-5-3-7-15-13(12)6-4-8-17-15/h3-9H,1-2H3,(H,18,19)
• InChIKey: BXMKIQFVVKISNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(quinolin-5-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-(quinolin-5-yl)-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-quinolin-5-ylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.661112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.283004
• LogD (pH = 7.4): 2.2879534
• Log P: 2.2880383
• 摩尔折射率: 76.5198 cm^3
• 极化性: 29.956158 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.31
• 极化表面积: 45.75 Å^2
• 可自由旋转的化学键: 1